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Search term: MF = 'C_{20}H_{18}N_{2}O_{3}'
ChemSpider 2D Image | N-[4-(2-Phenoxyethoxy)phenyl]nicotinamide | C20H18N2O3

N-[4-(2-Phenoxyethoxy)phenyl]nicotinamide

  • Molecular FormulaC20H18N2O3
  • Average mass334.368 Da
  • Monoisotopic mass334.131744 Da
  • ChemSpider ID4139646

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Pyridinecarboxamide, N-[4-(2-phenoxyethoxy)phenyl]- [ACD/Index Name]
N-[4-(2-Phenoxyethoxy)phenyl]nicotinamid [German] [ACD/IUPAC Name]
N-[4-(2-Phenoxyethoxy)phenyl]nicotinamide [ACD/IUPAC Name]
N-[4-(2-Phénoxyéthoxy)phényl]nicotinamide [French] [ACD/IUPAC Name]
881751-22-0 [RN]
AC1NLK9C
AGN-PC-0LK635
AKOS000501284
ARONIS011989
MCULE-1513418892
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43385935 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 462.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.4±25.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 96.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.50
    ACD/KOC (pH 5.5): 1341.38
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 165.01
    ACD/KOC (pH 7.4): 1345.50
    Polar Surface Area: 60 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 270.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.13
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.443 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.668E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -13.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0358
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0976  (months      )
   Biowin4 (Primary Survey Model) :   3.7111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4066
   Biowin6 (MITI Non-Linear Model):   0.1631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2949
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 16.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  2.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1061 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8044
      Log Koc:  3.905 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.860 (BCF = 72.46)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.972E+012  hours   (8.215E+010 days)
    Half-Life from Model Lake : 2.151E+013  hours   (8.962E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.08e-007       5.45         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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